
 CHEMBL330097

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.5125    1.5441    0.3295 C   0  0  0  0  0
   -0.7145    0.8319    0.8339 C   0  0  0  0  0
   -1.7705    0.3258   -0.1184 C   0  0  0  0  0
   -0.6684   -0.5981    0.3748 C   0  0  0  0  0
    0.6378   -0.8182   -0.3617 C   0  0  0  0  0
    1.5109    0.4184    0.0172 C   0  0  0  0  0
    2.2868    0.1513    1.2005 O   0  0  0  0  0
    0.4725   -0.9129   -1.8906 C   0  0  0  0  0
    0.3325    0.0144   -2.6720 O   0  0  0  0  0
    0.4413   -2.1879   -2.3472 O   0  0  0  0  0
    1.2645   -2.0598    0.1803 N   0  0  0  0  0
   -3.1573    0.1221    0.3508 C   0  0  0  0  0
   -3.4698   -0.2692    1.4627 O   0  0  0  0  0
   -4.0774    0.4027   -0.5897 O   0  0  0  0  0
    0.2682    2.1087   -0.5769 H   0  0  0  0  0
    0.8987    2.2364    1.0842 H   0  0  0  0  0
   -0.9527    1.0302    1.8706 H   0  0  0  0  0
   -1.7133    0.6895   -1.1398 H   0  0  0  0  0
   -0.9205   -1.3648    1.0983 H   0  0  0  0  0
    2.2195    0.7077   -0.7652 H   0  0  0  0  0
    2.0581   -0.7694    1.4535 H   0  0  0  0  0
    0.2907   -2.0918   -3.3121 H   0  0  0  0  0
    2.1711   -2.1755   -0.2805 H   0  0  0  0  0
    0.7112   -2.8449   -0.1788 H   0  0  0  0  0
   -4.9293    0.2286   -0.1385 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330097

>  <PubChem CID>
44322840

>  <Formula>
C8H11NO5

>  <Molecular Weight>
201.178000

>  <IUPAC Name>
(2R,3R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2C(C2C(C1O)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1[C@H]([C@](C2C1[C@@H]2C(=O)O)(C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2-5,10H,1,9H2,(H,11,12)(H,13,14)/t2?,3-,4+,5?,8+/m1/s1

>  <InChI Key>
NTPXNEQCDPWJQA-SJFCMNACSA-N

